Tetramethrin_RR_CONF232_water

Title:	Tetramethrin_RR_CONF232_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403862
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF232_water
O	-0.588832	1.116225	0.732901
O	-1.844092	2.595169	1.827326
O	2.236883	2.472789	-0.779241
O	1.590935	-1.077558	1.978364
N	1.694195	0.929166	0.847460
C	-2.943501	0.857045	-1.209921
C	-2.941799	-0.280645	-0.237575
C	-2.901917	1.153630	0.279678
C	-1.728080	1.058377	-2.083311
C	-4.223825	1.254868	-1.906266
C	-4.123132	-1.114366	0.048684
C	-1.750968	1.699631	1.014957
C	-4.077723	-2.391429	0.441085
C	0.570847	1.580021	1.422516
C	-5.334266	-3.166035	0.695251
C	-2.791001	-3.147630	0.643826
C	3.383140	0.347521	-0.607457
C	3.183360	-0.702297	0.191093
C	4.422569	0.433561	-1.661436
C	3.941277	-1.975147	0.134416
C	5.436608	-0.695168	-1.466616
C	4.756605	-2.028447	-1.159349
C	2.406655	1.403395	-0.250210
C	2.080863	-0.377760	1.128032
H	-1.992310	-0.801124	-0.176878
H	-3.836307	1.528703	0.681994
H	-1.553290	2.118355	-2.276725
H	-0.817542	0.633969	-1.667495
H	-1.897685	0.574640	-3.047171
H	-4.407268	0.611502	-2.768731
H	-5.097293	1.202500	-1.257940
H	-4.149986	2.281212	-2.270353
H	-5.095726	-0.645470	-0.064263
H	0.505991	1.332553	2.481401
H	0.688555	2.657145	1.314787
H	-5.380924	-4.055824	0.061789
H	-5.370841	-3.523540	1.727639
H	-6.229826	-2.573163	0.510207
H	-2.306785	-3.384935	-0.306280
H	-2.068070	-2.589351	1.240229
H	-2.970084	-4.093969	1.153969
H	3.948711	0.366321	-2.645607
H	4.913411	1.408859	-1.628229
H	4.593828	-2.046508	1.009962
H	3.257323	-2.824677	0.198173
H	6.053321	-0.788496	-2.361043
H	6.110510	-0.434028	-0.646202
H	5.503441	-2.819505	-1.085410
H	4.096678	-2.296336	-1.988825

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.426720
O1	C12	1.330593
O2	C12	1.212685
O3	C23	1.205114
O4	C24	1.205326
N5	C23	1.391895
N5	C14	1.419934
N5	C24	1.391506
C6	C7	1.496596
C6	C8	1.519407
C6	C9	1.510163
C6	C10	1.510758
C7	C8	1.525217
C7	H25	1.084487
C7	C11	1.473968
C8	C12	1.470862
C8	H26	1.084261
C9	H27	1.091565
C9	H29	1.091693
C9	H28	1.087246
C10	H31	1.089043
C10	H32	1.091510
C10	H30	1.091521
C11	C13	1.336761
C11	H33	1.085615
C13	C15	1.497837
C13	C16	1.506186
C14	H35	1.088879
C14	H34	1.089350
C15	H38	1.089847
C15	H37	1.093148
C15	H36	1.093241
C16	H41	1.089896
C16	H40	1.090872
C16	H39	1.092465
C17	C23	1.481897
C17	C19	1.482797
C17	C18	1.334058
C18	C20	1.482497
C18	C24	1.482794
C19	H42	1.094374
C19	H43	1.092353
C19	C21	1.529791
C20	H44	1.094302
C20	H45	1.092501
C20	C22	1.530173
C21	C22	1.527891
C21	H47	1.093351
C21	H46	1.090433
C22	H48	1.090414
C22	H49	1.093297

Solvation input


CPCM Dielectric	-0.03848358Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86784183	Eh
Nuclear Repulsion	2102.11934144	Eh
Electronic Energy	-3196.98718327	Eh
One Electron Energy	-5665.85294760	Eh
Two Electron Energy	2468.86576433	Eh
Potential Energy	-2184.90405675	Eh
Kinetic Energy	1090.03621492	Eh
Virial Ratio	2.00443254
Dispersion correction	-0.023051467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69401	14.19875	1.50474
y	-17.18850	15.26056	-1.92794
z	-13.11356	11.47365	-1.63990
μ [Debye]			7.48449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86784183	Eh
Final Single Point Energy	-1094.8908933
CPCM Dielectric	-0.03848358	Eh
Nuclear Repulsion	2102.11934144	Eh
Dispersion correction	-0.023051467	Eh

Report data

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